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{
"id": "mp-1228768",
"created_at": "2022-09-04T14:43:56.885068Z",
"structure_string": "Ba2 Sr3 Nb10 O30\n1.0\n4.064642 0.000000 0.000000\n-0.011884 12.699379 0.000000\n-0.003670 -0.029083 12.700975\nBa Sr Nb O\n2 3 10 30\ndirect\n0.499437 0.670491 0.827024 Ba\n0.498887 0.832333 0.331703 Ba\n0.513138 0.326585 0.170618 Sr\n0.501655 0.500868 0.501113 Sr\n0.501408 0.001353 0.000860 Sr\n0.017214 0.418915 0.709918 Nb\n0.011444 0.574999 0.288140 Nb\n0.014414 0.927477 0.787407 Nb\n0.009776 0.079731 0.212074 Nb\n0.008909 0.712534 0.576574 Nb\n0.014957 0.288829 0.424797 Nb\n0.010300 0.789419 0.075614 Nb\n0.017723 0.210768 0.919795 Nb\n0.020743 0.496431 0.999636 Nb\n0.029133 0.003969 0.502765 Nb\n0.477571 0.497294 0.001141 O\n0.478453 0.993239 0.492809 O\n0.973256 0.368044 0.561183 O\n0.970195 0.638343 0.434270 O\n0.969573 0.857898 0.935964 O\n0.968948 0.135283 0.066608 O\n0.969763 0.567719 0.638894 O\n0.968445 0.437607 0.361666 O\n0.971037 0.934359 0.138731 O\n0.972394 0.061390 0.868792 O\n0.972053 0.504806 0.843419 O\n0.967882 0.489172 0.157941 O\n0.972221 0.996463 0.655356 O\n0.973269 0.994521 0.341064 O\n0.973952 0.842246 0.492802 O\n0.971590 0.156421 0.493730 O\n0.972214 0.653710 0.996383 O\n0.968139 0.339201 0.011492 O\n0.474194 0.429156 0.700724 O\n0.474664 0.580483 0.297358 O\n0.474209 0.915608 0.802806 O\n0.475434 0.081859 0.203366 O\n0.475365 0.702677 0.579224 O\n0.474328 0.302337 0.412812 O\n0.475066 0.797943 0.080509 O\n0.474067 0.201215 0.929372 O\n0.974968 0.288154 0.788662 O\n0.975202 0.719136 0.219751 O\n0.976771 0.779369 0.721115 O\n0.975740 0.228045 0.272417 O\n",
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"elements": [
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"Sr",
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"O"
],
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"volume": 655.6043795364645,
"volume_molar": 8.773648569869007,
"formula_full": "Ba2 Sr3 Nb10 O30",
"formula_reduced": "Ba2Sr3Nb10O30",
"formula_anonymous": "A2B3C10D30",
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"spacegroup": 1
},
{
"id": "mp-1225184",
"created_at": "2022-09-04T14:43:56.919472Z",
"structure_string": "Er1 Fe10 Re2\n1.0\n0.000000 0.000000 4.696428\n-4.291995 4.238800 2.348214\n-4.291995 -4.238800 -2.348214\nEr Fe Re\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.719596 0.780404 0.219596 Fe\n0.280404 0.219596 0.780404 Fe\n0.500000 0.772482 0.772482 Fe\n0.500000 0.227518 0.227518 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640944 0.359056 0.640944 Fe\n0.359056 0.640944 0.359056 Fe\n0.000000 0.357132 0.357132 Re\n0.000000 0.642868 0.642868 Re\n",
"nsites": 13,
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"elements": [
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"Re"
],
"chemical_system": "Er-Fe-Re",
"density": 10.67088127649135,
"density_atomic": 0.07607527921119295,
"volume": 170.88336887874755,
"volume_molar": 7.916028468698624,
"formula_full": "Er1 Fe10 Re2",
"formula_reduced": "Er(Fe5Re)2",
"formula_anonymous": "AB2C10",
"energy": -114.73280719,
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"updated_at": "2021-11-28T01:36:23.988000Z",
"spacegroup": 71
},
{
"id": "mp-1247701",
"created_at": "2022-09-04T14:43:56.928041Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O80\n1.0\n11.015245 -0.041137 -0.135507\n-0.052257 15.478677 -0.007979\n-0.131475 -0.000433 11.136750\nSr Ca Mn Cr O\n4 28 24 8 80\ndirect\n0.002661 0.114611 0.504166 Sr\n0.511933 0.376068 0.992923 Sr\n0.237112 0.388516 0.260163 Sr\n0.229464 0.121136 0.245766 Sr\n-0.000024 0.109317 0.006304 Ca\n0.006885 0.613079 0.505340 Ca\n0.004346 0.613230 0.007738 Ca\n0.544872 0.128150 0.486603 Ca\n0.547338 0.127465 0.986095 Ca\n0.541585 0.630344 0.482852 Ca\n0.542481 0.629408 0.983740 Ca\n0.515874 0.373316 0.495315 Ca\n0.518027 0.873580 0.991246 Ca\n0.519045 0.873321 0.491081 Ca\n0.960517 0.386541 0.003755 Ca\n0.956760 0.386611 0.503226 Ca\n0.958708 0.880629 0.001847 Ca\n0.957877 0.881447 0.500971 Ca\n0.227377 0.395645 0.759763 Ca\n0.227803 0.889887 0.272633 Ca\n0.227341 0.889876 0.770188 Ca\n0.755344 0.379528 0.254053 Ca\n0.750584 0.375506 0.751720 Ca\n0.755272 0.872472 0.256161 Ca\n0.753034 0.872829 0.753753 Ca\n0.226296 0.117118 0.747420 Ca\n0.229266 0.620330 0.245914 Ca\n0.227434 0.621352 0.747088 Ca\n0.776508 0.118009 0.252166 Ca\n0.781661 0.117868 0.754549 Ca\n0.782150 0.624338 0.253250 Ca\n0.781714 0.623786 0.753755 Ca\n0.994642 0.498354 0.254077 Mn\n0.992732 0.497798 0.752855 Mn\n0.506066 0.987785 0.236979 Mn\n0.505037 0.989269 0.739910 Mn\n0.508608 0.496076 0.238029 Mn\n0.502796 0.493359 0.734726 Mn\n0.243306 0.504461 0.017296 Mn\n0.245545 0.502894 0.520767 Mn\n0.747036 0.000496 0.998966 Mn\n0.744348 0.001128 0.499473 Mn\n0.747275 0.504429 0.996932 Mn\n0.742700 0.504096 0.497473 Mn\n0.272295 0.744782 0.962254 Mn\n0.274133 0.744075 0.462992 Mn\n0.758491 0.248314 0.002605 Mn\n0.752517 0.249043 0.503439 Mn\n0.756892 0.746592 0.001695 Mn\n0.756275 0.746190 0.502565 Mn\n0.995644 0.752067 0.259612 Mn\n0.994681 0.752108 0.759078 Mn\n0.513154 0.252797 0.256858 Mn\n0.511847 0.248409 0.752968 Mn\n0.512940 0.747170 0.250455 Mn\n0.512676 0.747207 0.751481 Mn\n0.995553 0.996842 0.252683 Cr\n0.996986 0.996534 0.754603 Cr\n0.240321 0.996337 0.017744 Cr\n0.242174 0.995804 0.523988 Cr\n0.267187 0.242594 0.948246 Cr\n0.269812 0.243894 0.467831 Cr\n0.984048 0.253345 0.267006 Cr\n0.991271 0.253528 0.767535 Cr\n0.588024 0.250722 0.099532 O\n0.591358 0.255179 0.596443 O\n0.587119 0.755820 0.092779 O\n0.586368 0.755430 0.593878 O\n0.396198 0.197694 0.369479 O\n0.396248 0.186175 0.860805 O\n0.399708 0.683451 0.350086 O\n0.399679 0.684523 0.852210 O\n0.901879 0.239097 0.412530 O\n0.920100 0.234862 0.919386 O\n0.904833 0.732942 0.416617 O\n0.905308 0.732698 0.916297 O\n0.152237 0.250338 0.341074 O\n0.169434 0.254604 0.805775 O\n0.161420 0.750059 0.314615 O\n0.160696 0.750732 0.813009 O\n0.657834 0.225126 0.357963 O\n0.661833 0.227689 0.856354 O\n0.659277 0.726441 0.355880 O\n0.659348 0.725648 0.855720 O\n0.857701 0.278100 0.145976 O\n0.862232 0.276095 0.645838 O\n0.856367 0.772143 0.148700 O\n0.855778 0.772390 0.648715 O\n0.358386 0.511183 0.155221 O\n0.346956 0.509040 0.667538 O\n0.352319 0.005399 0.162531 O\n0.347155 0.005193 0.673672 O\n0.851040 0.484209 0.138677 O\n0.844010 0.481985 0.638877 O\n0.848877 0.977872 0.140732 O\n0.848778 0.979828 0.641764 O\n0.147849 0.007958 0.369015 O\n0.148476 0.009518 0.865323 O\n0.159489 0.512062 0.371496 O\n0.156883 0.512016 0.869453 O\n0.627493 0.025779 0.352613 O\n0.632316 0.025353 0.852246 O\n0.632500 0.530094 0.348147 O\n0.626071 0.525926 0.847768 O\n0.879421 0.011745 0.389318 O\n0.885552 0.014254 0.894527 O\n0.886644 0.518509 0.392920 O\n0.886966 0.520397 0.890957 O\n0.097771 0.476640 0.119463 O\n0.095971 0.473001 0.618913 O\n0.101247 0.972931 0.111886 O\n0.102178 0.968265 0.614417 O\n0.601822 0.499363 0.093421 O\n0.589306 0.496696 0.584802 O\n0.597906 0.993874 0.089318 O\n0.594301 0.995029 0.589664 O\n0.995094 0.378642 0.296695 O\n0.998780 0.378475 0.799587 O\n-0.000607 0.873430 0.293551 O\n0.997143 0.873193 0.796103 O\n0.477623 0.378997 0.288737 O\n0.472387 0.374165 0.775658 O\n0.479626 0.870972 0.284374 O\n0.483064 0.871044 0.784482 O\n0.995607 0.128233 0.218967 O\n0.001918 0.127275 0.725683 O\n0.000770 0.627474 0.218888 O\n0.000027 0.627383 0.715637 O\n0.220888 0.137810 0.026814 O\n0.235709 0.133324 0.541147 O\n0.221082 0.633577 0.039428 O\n0.224739 0.632391 0.540669 O\n0.755881 0.122453 0.039513 O\n0.753200 0.124302 0.541143 O\n0.751340 0.626625 0.041639 O\n0.748244 0.625635 0.543572 O\n0.294237 0.366544 0.505081 O\n0.279701 0.363216 0.997411 O\n0.299977 0.876478 0.485688 O\n0.297430 0.877154 0.982365 O\n0.736403 0.379090 0.463827 O\n0.744241 0.379649 0.962405 O\n0.740110 0.873058 0.466110 O\n0.741447 0.873713 0.963307 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
"Cr",
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],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.924612144844654,
"density_atomic": 0.07584808057022317,
"volume": 1898.5318931924594,
"volume_molar": 7.939740484829358,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O80",
"formula_reduced": "SrCa7Mn6Cr2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1121.39886484,
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"spacegroup": 1
},
{
"id": "mp-1313454",
"created_at": "2022-09-04T14:43:56.930816Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n2.838867 4.913328 -0.002848\n-2.853617 1.643298 5.018793\n5.737980 -3.313363 5.043362\nLi Mn Co O\n2 2 6 16\ndirect\n0.000065 0.000004 0.500030 Li\n0.499993 0.500002 0.999991 Li\n0.500134 0.500072 0.499864 Mn\n0.999852 0.000001 0.000068 Mn\n0.499975 0.000017 0.999991 Co\n0.999960 0.500012 0.500014 Co\n0.248636 0.748374 0.246403 Co\n0.751409 0.251585 0.753629 Co\n0.750874 0.748489 0.246576 Co\n0.249045 0.251461 0.753491 Co\n0.499939 0.952878 0.230415 O\n0.000559 0.452089 0.747200 O\n0.500070 0.047156 0.769607 O\n0.999449 0.547945 0.252805 O\n0.753036 0.283529 0.524555 O\n0.253308 0.783121 0.019907 O\n0.248132 0.282444 0.524701 O\n0.746213 0.783146 0.019958 O\n0.999885 0.036463 0.766368 O\n0.499571 0.535298 0.264202 O\n0.000098 0.963574 0.233625 O\n0.500415 0.464751 0.735748 O\n0.751875 0.717568 0.475257 O\n0.253752 0.216763 0.980048 O\n0.246988 0.716523 0.475446 O\n0.746766 0.216735 0.980103 O\n",
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{
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"structure_string": "Nd6 Cu6 Sb8\n1.0\n-4.885652 4.885652 4.885652\n4.885652 -4.885652 4.885652\n4.885652 4.885652 -4.885652\nNd Cu Sb\n6 6 8\ndirect\n0.875000 0.125000 0.750000 Nd\n0.125000 0.750000 0.875000 Nd\n0.750000 0.875000 0.125000 Nd\n0.250000 0.625000 0.375000 Nd\n0.625000 0.375000 0.250000 Nd\n0.375000 0.250000 0.625000 Nd\n0.125000 0.875000 0.250000 Cu\n0.250000 0.125000 0.875000 Cu\n0.750000 0.375000 0.625000 Cu\n0.625000 0.750000 0.375000 Cu\n0.875000 0.250000 0.125000 Cu\n0.375000 0.625000 0.750000 Cu\n0.500000 0.000000 0.339449 Sb\n0.000000 0.339449 0.500000 Sb\n0.339449 0.500000 0.000000 Sb\n0.000000 0.839449 0.500000 Sb\n0.660551 0.660551 0.660551 Sb\n0.839449 0.500000 0.000000 Sb\n0.160551 0.160551 0.160551 Sb\n0.500000 0.000000 0.839449 Sb\n",
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"formula_full": "Nd6 Cu6 Sb8",
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},
{
"id": "mp-632734",
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"structure_string": "H8 N4 O6\n1.0\n5.766114 0.000000 0.000000\n0.000000 5.766114 0.000000\n0.000000 0.000000 4.936447\nH N O\n8 4 6\ndirect\n0.355189 0.519010 0.378709 H\n0.855189 0.980990 0.621291 H\n0.644811 0.480990 0.378709 H\n0.144811 0.019010 0.621291 H\n0.519010 0.644811 0.621291 H\n0.019010 0.855189 0.378709 H\n0.480990 0.355189 0.621291 H\n0.980990 0.144811 0.378709 H\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.021808 N\n0.000000 0.500000 0.978192 N\n0.500000 0.000000 0.276940 O\n0.000000 0.500000 0.723060 O\n0.864209 0.364209 0.106686 O\n0.364209 0.135791 0.893314 O\n0.135791 0.635791 0.106686 O\n0.635791 0.864209 0.893314 O\n",
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"formula_full": "H8 N4 O6",
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"spacegroup": 113
},
{
"id": "mp-1099248",
"created_at": "2022-09-04T14:43:56.838971Z",
"structure_string": "Mg3 C1 O4\n1.0\n4.198686 0.000000 0.000000\n0.000000 4.198686 0.000000\n0.000000 0.000000 4.198686\nMg C O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Mg3 C1 O4",
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},
{
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}